| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccccc1NC(=O)C[NH+]2CCN(CC2)CC(=O)C3=c4ccccc4=[NH+][C@H]3c5ccccc5 |
| Molar mass | 482.26818 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.90565 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.641746 |
| InChI | InChI=1/C30H35N4O2/c1-2-22-10-6-8-14-25(22)31-28(36)21-34-18-16-33(17-19-34)20-27(35)29-24-13-7-9-15-26(24)32-30(29)23-11-4-3-5-12-23/h3-15,26,30,32,34H,2,16-21H2,1H3,(H,31,36)/t26-,30+/m1/s1/f/h31H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1522.263194 |
| Input SMILES | CCc1ccccc1NC(=O)C[NH+]1CCN(CC1)CC(=O)C1=c2ccccc2=[NH+][C@H]1c1ccccc1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C30H35N4O2/c1-2-22-10-6-8-14-25(22)31-28(36)21-34-18-16-33(17-19-34)20-27(35)29-24-13-7-9-15-26(24)32-30(29)23-11-4-3-5-12-23/h3-15,26,30,32,34H,2,16-21H2,1H3,(H,31,36)/t26-,30+/m1/s1 |
| Total Energy | -1522.232952 |
| Entropy | 3.318665D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1522.232008 |
| Standard InChI Key | InChIKey=ALMYSLGZGCYQJX-VIZCGCQYSA-N |
| Final Isomeric SMILES | CCc1ccccc1NC(=O)C[NH]2CCN(CC2)CC(=O)C3=C4C=CC=C[C@H]4N[C@H]3c5ccccc5 |
| SMILES | CCc1ccccc1NC(=O)C[NH]1CCN(CC1)CC(=O)C1=C2C=CC=C[C@H]2N[C@H]1c1ccccc1 |
| Gibbs energy | -1522.330954 |
| Thermal correction to Energy | 0.671988 |
| Thermal correction to Enthalpy | 0.672932 |
| Thermal correction to Gibbs energy | 0.573986 |
