| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)C3=NN[C@H](O3)SCC(=O)NC(=O)NC45CC6CC(C4)CC(C6)C5 |
| Molar mass | 454.19129 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.9609 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.538232 |
| InChI | InChI=1/C23H28N5O3S/c29-19(25-21(30)26-23-8-13-5-14(9-23)7-15(6-13)10-23)12-32-22-28-27-20(31-22)17-11-24-18-4-2-1-3-16(17)18/h1-4,13-15,22,24,28H,5-12H2,(H2,25,26,29,30)/t13-,14+,15-,22-,23-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1780.875376 |
| Input SMILES | O=C(NC(=O)NC12CC3CC(C2)CC(C1)C3)CS[C@@H]1NN=C(O1)C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C23H28N5O3S/c29-19(25-21(30)26-23-8-13-5-14(9-23)7-15(6-13)10-23)12-32-22-28-27-20(31-22)17-11-24-18-4-2-1-3-16(17)18/h1-4,13-15,22,24,28H,5-12H2,(H2,25,26,29,30)/t13-,14+,15-,22-,23-/m1/s1 |
| Total Energy | -1780.849627 |
| Entropy | 2.946235D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1780.848683 |
| Standard InChI Key | InChIKey=NKZBTQANARSZEW-PJPGLTJPSA-N |
| Final Isomeric SMILES | O=C(CS[C@@H]1NN=C(O1)C2=C3C=CC=C[C]3NC2)NC(=O)NC45CC6CC(CC(C6)C4)C5 |
| SMILES | O=C(NC(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CS[C@@H]1NN=C(O1)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1780.936525 |
| Thermal correction to Energy | 0.56398 |
| Thermal correction to Enthalpy | 0.564925 |
| Thermal correction to Gibbs energy | 0.477083 |
