| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(c1ccccc1)c2nc3c(s2)c(nn(c3=O)CC(=O)NCCOC)c4ccc(cc4)F |
| Molar mass | 467.14274 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.42351 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.460583 |
| InChI | InChI=1/C23H22FN5O3S/c1-28(17-6-4-3-5-7-17)23-26-20-21(33-23)19(15-8-10-16(24)11-9-15)27-29(22(20)31)14-18(30)25-12-13-32-2/h3-11H,12-14H2,1-2H3,(H,25,30)/f/h25H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1877.083954 |
| Input SMILES | COCCNC(=O)Cn1nc(c2ccc(cc2)F)c2c(c1=O)nc(s2)N(c1ccccc1)C |
| Number of orbitals | 543 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C23H22FN5O3S/c1-28(17-6-4-3-5-7-17)23-26-20-21(33-23)19(15-8-10-16(24)11-9-15)27-29(22(20)31)14-18(30)25-12-13-32-2/h3-11H,12-14H2,1-2H3,(H,25,30) |
| Total Energy | -1877.055314 |
| Entropy | 3.217139D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1877.05437 |
| Standard InChI Key | InChIKey=HGIDNEGTLMUNND-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCNC(=O)CN1N=C([C]2[CH][CH][C](F)[CH][CH]2)[C]3S[C]([N][C]3C1=O)N(C)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | COCCNC(=O)CN1N=C([C]2[CH][CH][C]([CH][CH]2)F)[C]2[C]([N][C](S2)N([C]2[CH][CH][CH][CH][CH]2)C)C1=O |
| Gibbs energy | -1877.150289 |
| Thermal correction to Energy | 0.489223 |
| Thermal correction to Enthalpy | 0.490167 |
| Thermal correction to Gibbs energy | 0.394248 |
