| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)NC(=S)NNC(=O)c2cc3n(n2)[C@@H](C[C@H](N3)c4ccc(c(c4)C)C)C(F)(F)F |
| Molar mass | 516.19192 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.16909 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.538455 |
| InChI | InChI=1/C25H33F3N6OS/c1-13-8-9-17(10-15(13)3)19-11-21(25(26,27)28)34-22(29-19)12-20(33-34)23(35)31-32-24(36)30-18-7-5-6-14(2)16(18)4/h5-10,19-22,24,29-30,32-33,36H,11-12H2,1-4H3,(H,31,35)/t19-,20-,21-,22-,24-/m0/s1/f/h31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2059.285492 |
| Input SMILES | S=C(Nc1cccc(c1C)C)NNC(=O)c1cc2n(n1)[C@@H](C[C@H](N2)c1ccc(c(c1)C)C)C(F)(F)F |
| Number of orbitals | 598 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C25H33F3N6OS/c1-13-8-9-17(10-15(13)3)19-11-21(25(26,27)28)34-22(29-19)12-20(33-34)23(35)31-32-24(36)30-18-7-5-6-14(2)16(18)4/h5-10,19-22,24,29-30,32-33,36H,11-12H2,1-4H3,(H,31,35)/t19-,20-,21-,22-,24-/m0/s1 |
| Total Energy | -2059.253515 |
| Entropy | 3.427536D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2059.252571 |
| Standard InChI Key | InChIKey=GALCJSVKDRZFQN-YGQNSOCVSA-N |
| Final Isomeric SMILES | Cc1ccc(cc1C)[C@@H]2C[C@H](N3N[C@@H](C[C@H]3N2)C(=O)NN[C@@H](S)Nc4cccc(C)c4C)C(F)(F)F |
| SMILES | S[C@@H](Nc1cccc(c1C)C)NNC(=O)[C@@H]1C[C@@H]2N(N1)[C@@H](C[C@H](N2)c1ccc(c(c1)C)C)C(F)(F)F |
| Gibbs energy | -2059.354763 |
| Thermal correction to Energy | 0.570432 |
| Thermal correction to Enthalpy | 0.571376 |
| Thermal correction to Gibbs energy | 0.469184 |
