| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(on1)C)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C |
| Molar mass | 462.30803 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.54652 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.689921 |
| InChI | InChI=1/C24H40N5O4/c1-14(2)19(21(31)27-23(5,6)7)26-20(30)17-12-29(13-24(17)8-10-25-11-9-24)22(32)18-15(3)28-33-16(18)4/h14,17,19H,8-13,25H2,1-7H3,(H,26,30)(H,27,31)/t17-,19-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1502.952204 |
| Input SMILES | CC([C@@H](C(=O)NC(C)(C)C)NC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1c(C)noc1C)C |
| Number of orbitals | 575 |
| Number of virtual orbitals | 450 |
| Standard InChI | InChI=1S/C24H40N5O4/c1-14(2)19(21(31)27-23(5,6)7)26-20(30)17-12-29(13-24(17)8-10-25-11-9-24)22(32)18-15(3)28-33-16(18)4/h14,17,19H,8-13,25H2,1-7H3,(H,26,30)(H,27,31)/t17-,19-/m0/s1 |
| Total Energy | -1502.919031 |
| Entropy | 3.420493D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1502.918087 |
| Standard InChI Key | InChIKey=SOKAYRANTRCZCM-HKUYNNGSSA-N |
| Final Isomeric SMILES | C[C]1ON=C(C)[C]1C(=O)N2C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C)C3(CC[NH2]CC3)C2 |
| SMILES | CC([C@@H](C(=O)NC(C)(C)C)NC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[C](C)ON=[C]1C)C |
| Gibbs energy | -1503.020069 |
| Thermal correction to Energy | 0.723094 |
| Thermal correction to Enthalpy | 0.724038 |
| Thermal correction to Gibbs energy | 0.622056 |
