| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1NC(=O)CNC(=O)C2=NN([C@H](C2)C(=O)N)c3ccccc3)Br |
| Molar mass | 457.07495 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.55385 |
| Number of basis functions | 490 |
| Zero Point Vibrational Energy | 0.411809 |
| InChI | InChI=1/C20H20BrN5O3/c1-12-9-13(21)7-8-15(12)24-18(27)11-23-20(29)16-10-17(19(22)28)26(25-16)14-5-3-2-4-6-14/h2-9,17H,10-11H2,1H3,(H2,22,28)(H,23,29)(H,24,27)/t17-/m1/s1/f/h23-24H,22H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -3835.347855 |
| Input SMILES | O=C(Nc1ccc(cc1C)Br)CNC(=O)C1=NN([C@H](C1)C(=O)N)c1ccccc1 |
| Number of orbitals | 490 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C20H20BrN5O3/c1-12-9-13(21)7-8-15(12)24-18(27)11-23-20(29)16-10-17(19(22)28)26(25-16)14-5-3-2-4-6-14/h2-9,17H,10-11H2,1H3,(H2,22,28)(H,23,29)(H,24,27)/t17-/m1/s1 |
| Total Energy | -3835.321388 |
| Entropy | 3.097099D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3835.320444 |
| Standard InChI Key | InChIKey=WLOPYTFXNOWJJY-QGZVFWFLSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](Br)[CH][CH][C]1NC(=O)CNC(=O)C2=NN([C]3[CH][CH][CH][CH][CH]3)[C@H](C2)C(N)=O |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][C]1C)Br)CNC(=O)C1=NN([C@H](C1)C(=O)N)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -3835.412784 |
| Thermal correction to Energy | 0.438275 |
| Thermal correction to Enthalpy | 0.439219 |
| Thermal correction to Gibbs energy | 0.346879 |
