| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1ccccc1Cc2ccccc2)Sc3nnc(n3c4ccccc4)C[NH+]5CCCC5 |
| Molar mass | 498.23276 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.00609 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.611566 |
| InChI | InChI=1/C29H34N5OS/c1-22(28(35)30-26-17-9-8-14-24(26)20-23-12-4-2-5-13-23)36-29-32-31-27(21-33-18-10-11-19-33)34(29)25-15-6-3-7-16-25/h2-9,12-17,22,29,32-33H,10-11,18-21H2,1H3,(H,30,35)/t22-,29-/m0/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1860.628419 |
| Input SMILES | O=C([C@@H](Sc1nnc(n1c1ccccc1)C[NH+]1CCCC1)C)Nc1ccccc1Cc1ccccc1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C29H34N5OS/c1-22(28(35)30-26-17-9-8-14-24(26)20-23-12-4-2-5-13-23)36-29-32-31-27(21-33-18-10-11-19-33)34(29)25-15-6-3-7-16-25/h2-9,12-17,22,29,32-33H,10-11,18-21H2,1H3,(H,30,35)/t22-,29-/m0/s1 |
| Total Energy | -1860.597469 |
| Entropy | 3.460138D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1860.596524 |
| Standard InChI Key | InChIKey=TVLXHSBOVLTOLK-ZTOMLWHTSA-N |
| Final Isomeric SMILES | C[C@H](S[C@H]1NN=C(C[NH]2CCCC2)N1c3ccccc3)C(=O)Nc4ccccc4Cc5ccccc5 |
| SMILES | O=C([C@@H](S[C@H]1NN=C(N1c1ccccc1)C[NH]1CCCC1)C)Nc1ccccc1Cc1ccccc1 |
| Gibbs energy | -1860.699688 |
| Thermal correction to Energy | 0.642517 |
| Thermal correction to Enthalpy | 0.643461 |
| Thermal correction to Gibbs energy | 0.540297 |
