| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCNC(=O)C[NH+]1CCc2c(cccc2NC(=O)Nc3ccc(cc3)F)C1 |
| Molar mass | 383.18833 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.86705 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.464507 |
| InChI | InChI=1/C21H24FN4O2/c1-2-11-23-20(27)14-26-12-10-18-15(13-26)4-3-5-19(18)25-21(28)24-17-8-6-16(22)7-9-17/h2-9,26H,1,10-14H2,(H,23,27)(H2,24,25,28)/f/h23-25H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1275.537332 |
| Input SMILES | C=CCNC(=O)C[NH+]1CCc2c(C1)cccc2NC(=O)Nc1ccc(cc1)F |
| Number of orbitals | 468 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C21H24FN4O2/c1-2-11-23-20(27)14-26-12-10-18-15(13-26)4-3-5-19(18)25-21(28)24-17-8-6-16(22)7-9-17/h2-9,26H,1,10-14H2,(H,23,27)(H2,24,25,28) |
| Total Energy | -1275.513063 |
| Entropy | 2.829951D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1275.512118 |
| Standard InChI Key | InChIKey=YIXQFWJVCAWMJH-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)NC(=O)N[C]2[CH][CH][CH][C]3C[NH](CC[C]23)CC(=O)NCC=C |
| SMILES | C=CC[NH][C](=O)C[NH]1CC[C]2[C]([CH][CH][CH][C]2NC(=O)N[C]2[CH][CH][C]([CH][CH]2)F)C1 |
| Gibbs energy | -1275.596493 |
| Thermal correction to Energy | 0.488776 |
| Thermal correction to Enthalpy | 0.489721 |
| Thermal correction to Gibbs energy | 0.405345 |
