| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)NC(=O)c2coc(n2)C[NH+]3CCN(CC3)C[C@@H](COCc4ccco4)O |
| Molar mass | 455.22945 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.00092 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.582609 |
| InChI | InChI=1/C24H31N4O5/c1-18-4-2-5-19(12-18)25-24(30)22-17-33-23(26-22)14-28-9-7-27(8-10-28)13-20(29)15-31-16-21-6-3-11-32-21/h2-6,11-12,17,20,28-29H,7-10,13-16H2,1H3,(H,25,30)/t20-/m0/s1/f/h25H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1518.166201 |
| Input SMILES | O[C@@H](CN1CC[NH+](CC1)Cc1occ(n1)C(=O)Nc1cccc(c1)C)COCc1ccco1 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C24H31N4O5/c1-18-4-2-5-19(12-18)25-24(30)22-17-33-23(26-22)14-28-9-7-27(8-10-28)13-20(29)15-31-16-21-6-3-11-32-21/h2-6,11-12,17,20,28-29H,7-10,13-16H2,1H3,(H,25,30)/t20-/m0/s1 |
| Total Energy | -1518.136772 |
| Entropy | 3.367634D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1518.135828 |
| Standard InChI Key | InChIKey=LMSQYFXVQNTUKK-FQEVSTJZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)NC(=O)c2coc(C[NH]3CCN(CC3)C[C@H](O)COCc4occc4)n2 |
| SMILES | O[C@@H](CN1CC[NH](CC1)Cc1occ(n1)C(=O)N[C]1[CH][CH][CH][C]([CH]1)C)COCC1=[CH][CH]=CO1 |
| Gibbs energy | -1518.236234 |
| Thermal correction to Energy | 0.612039 |
| Thermal correction to Enthalpy | 0.612983 |
| Thermal correction to Gibbs energy | 0.512576 |
