| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCC[NH+](C1)CC(=O)NCC2CCC2 |
| Molar mass | 397.28148 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.79552 |
| Number of basis functions | 494 |
| Zero Point Vibrational Energy | 0.622782 |
| InChI | InChI=1/C20H37N4O4/c1-20(2,3)28-19(27)22-10-9-21-18(26)16-8-5-11-24(13-16)14-17(25)23-12-15-6-4-7-15/h15-16,24H,4-14H2,1-3H3,(H,21,26)(H,22,27)(H,23,25)/t16-/m1/s1/f/h21-23H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1295.398669 |
| Input SMILES | O=C(C[NH+]1CCC[C@H](C1)C(=O)NCCNC(=O)OC(C)(C)C)NCC1CCC1 |
| Number of orbitals | 494 |
| Number of virtual orbitals | 386 |
| Standard InChI | InChI=1S/C20H37N4O4/c1-20(2,3)28-19(27)22-10-9-21-18(26)16-8-5-11-24(13-16)14-17(25)23-12-15-6-4-7-15/h15-16,24H,4-14H2,1-3H3,(H,21,26)(H,22,27)(H,23,25)/t16-/m1/s1 |
| Total Energy | -1295.369228 |
| Entropy | 3.315747D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1295.368284 |
| Standard InChI Key | InChIKey=DSOUGCNJHVKJKB-MRXNPFEDSA-N |
| Final Isomeric SMILES | CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCC[NH](C1)CC(=O)NCC2CCC2 |
| SMILES | O=C(OC(C)(C)C)NCC[NH][C](=O)[C@@H]1CCC[NH](C1)C[C]([NH]CC1CCC1)=O |
| Gibbs energy | -1295.467143 |
| Thermal correction to Energy | 0.652222 |
| Thermal correction to Enthalpy | 0.653166 |
| Thermal correction to Gibbs energy | 0.554308 |
