| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1n2c(nnc2SCC(=O)Nc3ccccc3OC(F)F)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 506.14623 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.50401 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.479615 |
| InChI | InChI=1/C26H29F2N5O2S/c1-16-8-2-6-12-21(16)33-24(18-14-29-19-10-4-3-9-17(18)19)31-32-26(33)36-15-23(34)30-20-11-5-7-13-22(20)35-25(27)28/h2-13,17-19,24-26,29,31-32H,14-15H2,1H3,(H,30,34)/t17-,18+,19-,24+,26-/m0/s1/f/h30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2015.062334 |
| Input SMILES | O=C(Nc1ccccc1OC(F)F)CSc1nnc(n1c1ccccc1C)C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C26H29F2N5O2S/c1-16-8-2-6-12-21(16)33-24(18-14-29-19-10-4-3-9-17(18)19)31-32-26(33)36-15-23(34)30-20-11-5-7-13-22(20)35-25(27)28/h2-13,17-19,24-26,29,31-32H,14-15H2,1H3,(H,30,34)/t17-,18+,19-,24+,26-/m0/s1 |
| Total Energy | -2015.033517 |
| Entropy | 3.203656D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -2015.032573 |
| Standard InChI Key | InChIKey=MXQPKKGNCKWYGB-FPTCOGNBSA-N |
| Final Isomeric SMILES | Cc1ccccc1N2[C@H](NN[C@H]2[C@@H]3CN[C@H]4C=CC=C[C@@H]34)SCC(=O)Nc5ccccc5OC(F)F |
| SMILES | O=C(Nc1ccccc1OC(F)F)CS[C@H]1NN[C@H](N1c1ccccc1C)[C@@H]1CN[C@@H]2[C@H]1C=CC=C2 |
| Gibbs energy | -2015.12809 |
| Thermal correction to Energy | 0.508432 |
| Thermal correction to Enthalpy | 0.509376 |
| Thermal correction to Gibbs energy | 0.413859 |
