| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CN([C@@H]1CCS(=O)(=O)C1)C(=O)CN2C(=O)[C@@H](NC2=O)CC3=c4ccccc4=[NH+]C3 |
| Molar mass | 461.18587 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.282 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.544338 |
| InChI | InChI=1/C22H29N4O5S/c1-14(2)11-25(16-7-8-32(30,31)13-16)20(27)12-26-21(28)19(24-22(26)29)9-15-10-23-18-6-4-3-5-17(15)18/h3-6,14,16,19,23H,7-13H2,1-2H3,(H,24,29)/t16-,19+/m1/s1/f/h24H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1838.856922 |
| Input SMILES | CC(CN([C@@H]1CCS(=O)(=O)C1)C(=O)CN1C(=O)N[C@H](C1=O)CC1=c2ccccc2=[NH+]C1)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C22H29N4O5S/c1-14(2)11-25(16-7-8-32(30,31)13-16)20(27)12-26-21(28)19(24-22(26)29)9-15-10-23-18-6-4-3-5-17(15)18/h3-6,14,16,19,23H,7-13H2,1-2H3,(H,24,29)/t16-,19+/m1/s1 |
| Total Energy | -1838.828446 |
| Entropy | 3.074057D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1838.827502 |
| Standard InChI Key | InChIKey=CUGMMVLRISWKOK-APWZRJJASA-N |
| Final Isomeric SMILES | CC(C)CN([C@@H]1CC[S]([O])(=O)C1)C(=O)CN2C(=O)N[C@@H](CC3=C4C=CC=C[C]4NC3)C2=O |
| SMILES | CC(C[N]([C](=O)CN1C(=O)N[C@H](C1=O)CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C@@H]1CC[S@](=O)([O])C1)C |
| Gibbs energy | -1838.919155 |
| Thermal correction to Energy | 0.572814 |
| Thermal correction to Enthalpy | 0.573759 |
| Thermal correction to Gibbs energy | 0.482106 |
