| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)COC[C@H](C[NH+](CCN1CCOCC1)Cc2c(noc2N3CCCCC3)c4ccccc4)O |
| Molar mass | 501.34408 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.02897 |
| Number of basis functions | 630 |
| Zero Point Vibrational Energy | 0.775708 |
| InChI | InChI=1/C28H47N4O4/c1-23(2)21-35-22-25(33)19-31(14-13-30-15-17-34-18-16-30)20-26-27(24-9-5-3-6-10-24)29-36-28(26)32-11-7-4-8-12-32/h3,5-6,9-10,23,25-26,28,31,33H,4,7-8,11-22H2,1-2H3/t25-,26-,28+/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1602.698182 |
| Input SMILES | O[C@@H](C[NH+](Cc1c(onc1c1ccccc1)N1CCCCC1)CCN1CCOCC1)COCC(C)C |
| Number of orbitals | 630 |
| Number of virtual orbitals | 494 |
| Standard InChI | InChI=1S/C28H47N4O4/c1-23(2)21-35-22-25(33)19-31(14-13-30-15-17-34-18-16-30)20-26-27(24-9-5-3-6-10-24)29-36-28(26)32-11-7-4-8-12-32/h3,5-6,9-10,23,25-26,28,31,33H,4,7-8,11-22H2,1-2H3/t25-,26-,28+/m0/s1 |
| Total Energy | -1602.663897 |
| Entropy | 3.643636D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1602.662953 |
| Standard InChI Key | InChIKey=RPWQZHDSXRPQMO-UNCTUWKVSA-N |
| Final Isomeric SMILES | CC(C)COC[C@@H](O)C[NH](CCN1CCOCC1)C[C@@H]2[C@@H](ON=C2c3ccccc3)N4CCCCC4 |
| SMILES | O[C@@H](C[NH](C[C@@H]1[C@@H](ON=C1c1ccccc1)N1CCCCC1)CCN1CCOCC1)COCC(C)C |
| Gibbs energy | -1602.771588 |
| Thermal correction to Energy | 0.809993 |
| Thermal correction to Enthalpy | 0.810937 |
| Thermal correction to Gibbs energy | 0.702302 |
