| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N(C(=O)N[C@H]1c2ccc(cc2C)C)C)CN3CCN([C@@H](C3)C)C(=O)C4CCCC4 |
| Molar mass | 496.30496 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.99305 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.708317 |
| InChI | InChI=1/C28H40N4O4/c1-6-36-27(34)24-23(30(5)28(35)29-25(24)22-12-11-18(2)15-19(22)3)17-31-13-14-32(20(4)16-31)26(33)21-9-7-8-10-21/h11-12,15,20-21,25H,6-10,13-14,16-17H2,1-5H3,(H,29,35)/t20-,25+/m1/s1/f/h29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1600.171594 |
| Input SMILES | CCOC(=O)C1=C(CN2CCN([C@@H](C2)C)C(=O)C2CCCC2)N(C)C(=O)N[C@H]1c1ccc(cc1C)C |
| Number of orbitals | 620 |
| Number of virtual orbitals | 486 |
| Standard InChI | InChI=1S/C28H40N4O4/c1-6-36-27(34)24-23(30(5)28(35)29-25(24)22-12-11-18(2)15-19(22)3)17-31-13-14-32(20(4)16-31)26(33)21-9-7-8-10-21/h11-12,15,20-21,25H,6-10,13-14,16-17H2,1-5H3,(H,29,35)/t20-,25+/m1/s1 |
| Total Energy | -1600.137267 |
| Entropy | 3.547711D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1600.136323 |
| Standard InChI Key | InChIKey=JTLIPEDNVROLKV-NLFFAJNJSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(CN2CCN([C@H](C)C2)C(=O)C3CCCC3)N(C)C(=O)N[C@H]1c4ccc(C)cc4C |
| SMILES | CCOC(=O)C1=C(CN2CCN([C@@H](C2)C)C(=O)C2CCCC2)N(C)C(=O)N[C@H]1c1ccc(cc1C)C |
| Gibbs energy | -1600.242098 |
| Thermal correction to Energy | 0.742644 |
| Thermal correction to Enthalpy | 0.743588 |
| Thermal correction to Gibbs energy | 0.637813 |
