| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[NH+](CCCC)CCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(c(c2)C)OC)c3c(ccs3)C |
| Molar mass | 512.27088 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15711 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.699902 |
| InChI | InChI=1/C29H41N2O4S/c1-6-8-14-30(15-9-7-2)16-10-17-31-25(28-20(3)13-18-36-28)24(27(33)29(31)34)26(32)22-11-12-23(35-5)21(4)19-22/h11-13,18-19,24-25,30H,6-10,14-17H2,1-5H3/t24-,25+/m1/s1 |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1926.542272 |
| Input SMILES | CCCC[NH+](CCCC)CCCN1C(=O)C(=C([C@H]1c1sccc1C)C(=O)c1ccc(c(c1)C)OC)[O-] |
| Number of orbitals | 624 |
| Number of virtual orbitals | 486 |
| Standard InChI | InChI=1S/C29H41N2O4S/c1-6-8-14-30(15-9-7-2)16-10-17-31-25(28-20(3)13-18-36-28)24(27(33)29(31)34)26(32)22-11-12-23(35-5)21(4)19-22/h11-13,18-19,24-25,30H,6-10,14-17H2,1-5H3/t24-,25+/m1/s1 |
| Total Energy | -1926.505645 |
| Entropy | 3.723025D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1926.504701 |
| Standard InChI Key | InChIKey=GRNOWZCJMHTPNA-RPBOFIJWSA-N |
| Final Isomeric SMILES | CCCC[NH](CCCC)CCCN1[C@@H]([C@@H](C(=O)C1=O)C(=O)c2ccc(OC)c(C)c2)c3sccc3C |
| SMILES | CCCC[NH](CCCC)CCCN1C(=O)C(=O)[C@H]([C@H]1c1sccc1C)C(=O)c1ccc(c(c1)C)OC |
| Gibbs energy | -1926.615703 |
| Thermal correction to Energy | 0.736529 |
| Thermal correction to Enthalpy | 0.737473 |
| Thermal correction to Gibbs energy | 0.626471 |
