| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](C(=O)[O-])NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N3[C@H](Nc4ccccc4C3=O)O |
| Molar mass | 449.1825 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.13099 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.503065 |
| InChI | InChI=1/C24H25N4O5/c1-13(2)20(23(31)32)27-21(29)19(11-14-12-25-17-9-5-3-7-15(14)17)28-22(30)16-8-4-6-10-18(16)26-24(28)33/h3-10,12-13,19-20,24-26,33H,11H2,1-2H3,(H,27,29)/t19-,20-,24-/m0/s1/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1515.095312 |
| Input SMILES | O=C([C@@H](N1[C@@H](O)Nc2c(C1=O)cccc2)Cc1c[nH]c2c1cccc2)N[C@H](C(=O)[O-])C(C)C |
| Number of orbitals | 545 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H25N4O5/c1-13(2)20(23(31)32)27-21(29)19(11-14-12-25-17-9-5-3-7-15(14)17)28-22(30)16-8-4-6-10-18(16)26-24(28)33/h3-10,12-13,19-20,24-26,33H,11H2,1-2H3,(H,27,29)/t19-,20-,24-/m0/s1 |
| Total Energy | -1515.067632 |
| Entropy | 3.030488D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1515.066688 |
| Standard InChI Key | InChIKey=AITJGSBUUXUZSS-SKPFHBQLSA-N |
| Final Isomeric SMILES | CC(C)[C@H](NC(=O)[C@H](CC1=CN[C]2[CH][CH][CH][CH][C]12)N3[C@@H](O)N[C]4[CH][CH][CH][CH][C]4C3=O)C([O])=O |
| SMILES | CC([C@@H]([C]([O])=O)[NH][C](=O)[C@@H](N1[C@@H](O)N[C]2[C]([CH][CH][CH][CH]2)C1=O)C[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)C |
| Gibbs energy | -1515.157042 |
| Thermal correction to Energy | 0.530746 |
| Thermal correction to Enthalpy | 0.53169 |
| Thermal correction to Gibbs energy | 0.441336 |
