| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(cc1)NC(=O)CSc2nnc(n2CC(=O)[O-])c3ccc(cc3)C |
| Molar mass | 452.17564 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50977 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.502573 |
| InChI | InChI=1/C23H26N5O3S/c1-4-27(5-2)19-12-10-18(11-13-19)24-20(29)15-32-23-26-25-22(28(23)14-21(30)31)17-8-6-16(3)7-9-17/h6-13H,4-5,14-15H2,1-3H3,(H,24,29)/f/h24H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1780.005899 |
| Input SMILES | CCN(c1ccc(cc1)NC(=O)CSc1nnc(n1CC(=O)[O-])c1ccc(cc1)C)CC |
| Number of orbitals | 536 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C23H26N5O3S/c1-4-27(5-2)19-12-10-18(11-13-19)24-20(29)15-32-23-26-25-22(28(23)14-21(30)31)17-8-6-16(3)7-9-17/h6-13H,4-5,14-15H2,1-3H3,(H,24,29) |
| Total Energy | -1779.97645 |
| Entropy | 3.273688D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1779.975505 |
| Standard InChI Key | InChIKey=WYXLTSNDFDFRIL-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(CC)[C]1[CH][CH][C]([CH][CH]1)NC(=O)CS[C]2[N][N][C]([C]3[CH][CH][C](C)[CH][CH]3)N2CC([O])=O |
| SMILES | CCN([C]1[CH][CH][C]([CH][CH]1)[NH][C](=O)CS[C]1[N][N][C]([N]1C[C]([O])=O)[C]1[CH][CH][C]([CH][CH]1)C)CC |
| Gibbs energy | -1780.07311 |
| Thermal correction to Energy | 0.532023 |
| Thermal correction to Enthalpy | 0.532967 |
| Thermal correction to Gibbs energy | 0.435362 |
