| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN([C@H](c1ccc2c(c1)OCO2)C(=O)NC3CCCCC3)C(=O)c4c(cccc4O)O |
| Molar mass | 454.21039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.48855 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.56582 |
| InChI | InChI=1/C25H30N2O6/c1-2-13-27(25(31)22-18(28)9-6-10-19(22)29)23(24(30)26-17-7-4-3-5-8-17)16-11-12-20-21(14-16)33-15-32-20/h6,9-12,14,17,23,28-29H,2-5,7-8,13,15H2,1H3,(H,26,30)/t23-/m1/s1/f/h26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1521.696518 |
| Input SMILES | CCCN(C(=O)c1c(O)cccc1O)[C@H](c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C25H30N2O6/c1-2-13-27(25(31)22-18(28)9-6-10-19(22)29)23(24(30)26-17-7-4-3-5-8-17)16-11-12-20-21(14-16)33-15-32-20/h6,9-12,14,17,23,28-29H,2-5,7-8,13,15H2,1H3,(H,26,30)/t23-/m1/s1 |
| Total Energy | -1521.667413 |
| Entropy | 3.142043D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1521.666469 |
| Standard InChI Key | InChIKey=WORSWADJVXOFAT-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCCN([C@H]([C]1[CH][CH][C]2OCO[C]2[CH]1)C(=O)NC3CCCCC3)C(=O)[C]4[C](O)[CH][CH][CH][C]4O |
| SMILES | CCCN(C(=O)[C]1[C]([CH][CH][CH][C]1O)O)[C@H]([C]1[CH][CH][C]2[C]([CH]1)OCO2)[C]([NH]C1CCCCC1)=O |
| Gibbs energy | -1521.760149 |
| Thermal correction to Energy | 0.594926 |
| Thermal correction to Enthalpy | 0.59587 |
| Thermal correction to Gibbs energy | 0.50219 |
