| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C[NH+]2CCC(CC2)CN(C[C@@H]3CCCO3)C(=O)[C@@H]4C5=C(CCC5)N=N4)F |
| Molar mass | 441.26658 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98324 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.616884 |
| InChI | InChI=1/C25H34FN4O2/c26-22-8-2-1-5-19(22)16-29-12-10-18(11-13-29)15-30(17-20-6-4-14-32-20)25(31)24-21-7-3-9-23(21)27-28-24/h1-2,5,8,18,20,24,29H,3-4,6-7,9-17H2/t20-,24-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1432.582753 |
| Input SMILES | O=C([C@H]1N=NC2=C1CCC2)N(C[C@@H]1CCCO1)CC1CC[NH+](CC1)Cc1ccccc1F |
| Number of orbitals | 548 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C25H34FN4O2/c26-22-8-2-1-5-19(22)16-29-12-10-18(11-13-29)15-30(17-20-6-4-14-32-20)25(31)24-21-7-3-9-23(21)27-28-24/h1-2,5,8,18,20,24,29H,3-4,6-7,9-17H2/t20-,24-/m0/s1 |
| Total Energy | -1432.555243 |
| Entropy | 3.126312D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1432.554299 |
| Standard InChI Key | InChIKey=RIBMDXPYWJPZCP-RDPSFJRHSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1C[NH]2CCC(CC2)CN(C[C@@H]3CCCO3)C(=O)[C@H]4N=NC5=C4CCC5 |
| SMILES | O=C([C@H]1N=NC2=C1CCC2)N(C[C@@H]1CCCO1)C[C@@H]1CC[NH](CC1)C[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1432.64751 |
| Thermal correction to Energy | 0.644394 |
| Thermal correction to Enthalpy | 0.645338 |
| Thermal correction to Gibbs energy | 0.552127 |
