| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCN1C(=O)N(C(=O)C12CC[NH+](CC2)Cc3cccc(c3)O)CCCc4cccnc4 |
| Molar mass | 453.25018 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60201 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.609 |
| InChI | InChI=1/C25H33N4O4/c1-33-16-15-29-24(32)28(12-4-7-20-6-3-11-26-18-20)23(31)25(29)9-13-27(14-10-25)19-21-5-2-8-22(30)17-21/h2-3,5-6,8,11,17-18,27,30H,4,7,9-10,12-16,19H2,1H3 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1482.407819 |
| Input SMILES | COCCN1C(=O)N(C(=O)C21CC[NH+](CC2)Cc1cccc(c1)O)CCCc1cccnc1 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C25H33N4O4/c1-33-16-15-29-24(32)28(12-4-7-20-6-3-11-26-18-20)23(31)25(29)9-13-27(14-10-25)19-21-5-2-8-22(30)17-21/h2-3,5-6,8,11,17-18,27,30H,4,7,9-10,12-16,19H2,1H3 |
| Total Energy | -1482.378541 |
| Entropy | 3.223512D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1482.377596 |
| Standard InChI Key | InChIKey=HTMOVTXOWXIHEU-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCN1C(=O)N(CCC[C]2[CH][CH][CH][N][CH]2)C(=O)C13CC[NH](CC3)C[C]4[CH][CH][CH][C](O)[CH]4 |
| SMILES | COCCN1C(=O)N(C(=O)[C@@]21CC[NH](CC2)C[C]1[CH][CH][CH][C]([CH]1)O)CCC[C]1[CH][CH][CH][N][CH]1 |
| Gibbs energy | -1482.473705 |
| Thermal correction to Energy | 0.638278 |
| Thermal correction to Enthalpy | 0.639222 |
| Thermal correction to Gibbs energy | 0.543114 |
