| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(=O)c(c(n(c1=O)Cc2ccccc2)N)C(=O)C[NH+](C)[C@H]3CCCc4c3cccc4 |
| Molar mass | 433.22397 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.40338 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.555397 |
| InChI | InChI=1/C25H29N4O3/c1-27(20-14-8-12-18-11-6-7-13-19(18)20)16-21(30)22-23(26)29(25(32)28(2)24(22)31)15-17-9-4-3-5-10-17/h3-7,9-11,13,20,27H,8,12,14-16,26H2,1-2H3/t20-/m0/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1405.322026 |
| Input SMILES | C[NH+]([C@H]1CCCc2c1cccc2)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(c1=O)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C25H29N4O3/c1-27(20-14-8-12-18-11-6-7-13-19(18)20)16-21(30)22-23(26)29(25(32)28(2)24(22)31)15-17-9-4-3-5-10-17/h3-7,9-11,13,20,27H,8,12,14-16,26H2,1-2H3/t20-/m0/s1 |
| Total Energy | -1405.295493 |
| Entropy | 2.929465D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1405.294549 |
| Standard InChI Key | InChIKey=JEQUVXOYELGQLQ-FQEVSTJZSA-N |
| Final Isomeric SMILES | CN1C(=O)[C]([C]([O])C[NH](C)[C@H]2CCC[C]3[CH][CH][CH][CH][C]23)[C](N)N(C[C]4[CH][CH][CH][CH][CH]4)C1=O |
| SMILES | O=C1N(C)C(=O)[C]([C]([NH2])N1C[C]1[CH][CH][CH][CH][CH]1)[C]([O])C[NH]([C@H]1CCC[C]2[C]1[CH][CH][CH][CH]2)C |
| Gibbs energy | -1405.381891 |
| Thermal correction to Energy | 0.58193 |
| Thermal correction to Enthalpy | 0.582874 |
| Thermal correction to Gibbs energy | 0.495532 |
