| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C[C@@H](C[NH+](C1)CCCN2C(=O)c3cc4c(n3C[C@@]2(C)C(=O)NC5CCCCCCC5)ccs4)C |
| Molar mass | 513.32632 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.39167 |
| Number of basis functions | 634 |
| Zero Point Vibrational Energy | 0.775296 |
| InChI | InChI=1/C29H49N4O2S/c1-21-16-22(2)19-31(18-21)13-9-14-33-27(34)25-17-26-24(12-15-36-26)32(25)20-29(33,3)28(35)30-23-10-7-5-4-6-8-11-23/h12,15,21-26,31H,4-11,13-14,16-20H2,1-3H3,(H,30,35)/t21-,22-,24+,25+,26-,29-/m0/s1/f/h30H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -1888.468184 |
| Input SMILES | C[C@@H]1C[NH+](CCCN2C(=O)c3cc4c(n3C[C@@]2(C)C(=O)NC2CCCCCCC2)ccs4)C[C@H](C1)C |
| Number of orbitals | 634 |
| Number of virtual orbitals | 495 |
| Standard InChI | InChI=1S/C29H49N4O2S/c1-21-16-22(2)19-31(18-21)13-9-14-33-27(34)25-17-26-24(12-15-36-26)32(25)20-29(33,3)28(35)30-23-10-7-5-4-6-8-11-23/h12,15,21-26,31H,4-11,13-14,16-20H2,1-3H3,(H,30,35)/t21-,22-,24+,25+,26-,29-/m0/s1 |
| Total Energy | -1888.434916 |
| Entropy | 3.454536D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1888.433972 |
| Standard InChI Key | InChIKey=BXSGOCBJPRCETI-BYTRQVAISA-N |
| Final Isomeric SMILES | C[C@H]1C[C@H](C)C[NH](CCCN2C(=O)[C@H]3C[C@@H]4SC=C[C@H]4N3C[C@@]2(C)C(=O)NC5CCCCCCC5)C1 |
| SMILES | C[C@@H]1C[NH](CCCN2C(=O)[C@H]3C[C@H]4[C@H](N3C[C@@]2(C)C(=O)NC2CCCCCCC2)C=CS4)C[C@H](C1)C |
| Gibbs energy | -1888.536969 |
| Thermal correction to Energy | 0.808564 |
| Thermal correction to Enthalpy | 0.809509 |
| Thermal correction to Gibbs energy | 0.706511 |
