| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1c2c(cn[nH]2)C(=O)NNC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4)F |
| Molar mass | 457.122 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05345 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.432436 |
| InChI | InChI=1/C21H20FN5O4S/c22-16-7-3-14(4-8-16)19-18(13-23-24-19)21(29)26-25-20(28)15-5-9-17(10-6-15)32(30,31)27-11-1-2-12-27/h3-10,13H,1-2,11-12H2,(H,23,24)(H,25,28)(H,26,29)/f/h24-26H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1875.001879 |
| Input SMILES | Fc1ccc(cc1)c1[nH]ncc1C(=O)NNC(=O)c1ccc(cc1)S(=O)(=O)N1CCCC1 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C21H20FN5O4S/c22-16-7-3-14(4-8-16)19-18(13-23-24-19)21(29)26-25-20(28)15-5-9-17(10-6-15)32(30,31)27-11-1-2-12-27/h3-10,13H,1-2,11-12H2,(H,23,24)(H,25,28)(H,26,29) |
| Total Energy | -1874.975498 |
| Entropy | 3.024283D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1874.974554 |
| Standard InChI Key | InChIKey=OTJIZZAQDIGQNA-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C]2N[N][CH][C]2C(=O)NNC(=O)[C]3[CH][CH][C]([CH][CH]3)[S](=O)(=O)N4CCCC4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C]1[C]([CH][N][NH]1)C(=O)NNC(=O)[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N1CCCC1 |
| Gibbs energy | -1875.064723 |
| Thermal correction to Energy | 0.458817 |
| Thermal correction to Enthalpy | 0.459761 |
| Thermal correction to Gibbs energy | 0.369592 |
