| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(Cc1csc(n1)c2ccc(cc2)F)c3c(n(c(=O)[nH]c3=O)Cc4ccccc4)N |
| Molar mass | 451.14783 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.68637 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.457586 |
| InChI | InChI=1/C23H22FN5O2S/c1-2-28(13-18-14-32-22(26-18)16-8-10-17(24)11-9-16)19-20(25)29(23(31)27-21(19)30)12-15-6-4-3-5-7-15/h3-11,14H,2,12-13,25H2,1H3,(H,27,30,31)/f/h27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1802.28283 |
| Input SMILES | CCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)Cc1csc(n1)c1ccc(cc1)F |
| Number of orbitals | 528 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C23H22FN5O2S/c1-2-28(13-18-14-32-22(26-18)16-8-10-17(24)11-9-16)19-20(25)29(23(31)27-21(19)30)12-15-6-4-3-5-7-15/h3-11,14H,2,12-13,25H2,1H3,(H,27,30,31) |
| Total Energy | -1802.25639 |
| Entropy | 2.989737D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1802.255446 |
| Standard InChI Key | InChIKey=OLJDWPJHRUGCJO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(Cc1csc(n1)[C]2[CH][CH][C](F)[CH][CH]2)[C]3[C](N)N(C[C]4[CH][CH][CH][CH][CH]4)C(=O)NC3=O |
| SMILES | CCN([C]1[C](N)N(C(=O)NC1=O)C[C]1[CH][CH][CH][CH][CH]1)C[C]1=CSC(=[N]1)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1802.344585 |
| Thermal correction to Energy | 0.484025 |
| Thermal correction to Enthalpy | 0.484969 |
| Thermal correction to Gibbs energy | 0.39583 |
