| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](c1ccccc1)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@@H](C)c4[nH]c5cc(ccc5n4)C |
| Molar mass | 488.30255 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0967 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.691078 |
| InChI | InChI=1/C29H38N5O2/c1-4-22(21-8-6-5-7-9-21)28(36)34-17-23(29(18-34)12-14-30-15-13-29)27(35)31-20(3)26-32-24-11-10-19(2)16-25(24)33-26/h5-11,16,20,22-23H,4,12-15,17-18,30H2,1-3H3,(H,31,35)(H,32,33)/t20-,22-,23-/m0/s1/f/h31,33H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1541.458708 |
| Input SMILES | CC[C@H](C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@H](c1nc2c([nH]1)cc(cc2)C)C)c1ccccc1 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C29H38N5O2/c1-4-22(21-8-6-5-7-9-21)28(36)34-17-23(29(18-34)12-14-30-15-13-29)27(35)31-20(3)26-32-24-11-10-19(2)16-25(24)33-26/h5-11,16,20,22-23H,4,12-15,17-18,30H2,1-3H3,(H,31,35)(H,32,33)/t20-,22-,23-/m0/s1 |
| Total Energy | -1541.426853 |
| Entropy | 3.382928D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1541.425909 |
| Standard InChI Key | InChIKey=WEKJYDHOVUPLRQ-PMVMPFDFSA-N |
| Final Isomeric SMILES | CC[C@H](C(=O)N1C[C@@H](C(=O)N[C@@H](C)c2[nH]c3cc(C)ccc3n2)C4(CC[NH2]CC4)C1)c5ccccc5 |
| SMILES | CC[C@H](C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)N[C@H](c1nc2c([nH]1)cc(cc2)C)C)c1ccccc1 |
| Gibbs energy | -1541.526771 |
| Thermal correction to Energy | 0.722932 |
| Thermal correction to Enthalpy | 0.723877 |
| Thermal correction to Gibbs energy | 0.623015 |
