| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(c[nH]2)C[C@@H](c3nc(co3)C(=O)NCc4ccc(cc4)Br)[NH3+] |
| Molar mass | 439.07696 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45834 |
| Number of basis functions | 475 |
| Zero Point Vibrational Energy | 0.414702 |
| InChI | InChI=1/C21H20BrN4O2/c22-15-7-5-13(6-8-15)10-25-20(27)19-12-28-21(26-19)17(23)9-14-11-24-18-4-2-1-3-16(14)18/h1-8,11-12,17,24H,9-10H2,23H3,(H,25,27)/t17-/m0/s1/f/h25H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -3743.681607 |
| Input SMILES | Brc1ccc(cc1)CNC(=O)c1coc(n1)[C@H](Cc1c[nH]c2c1cccc2)[NH3+] |
| Number of orbitals | 475 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C21H20BrN4O2/c22-15-7-5-13(6-8-15)10-25-20(27)19-12-28-21(26-19)17(23)9-14-11-24-18-4-2-1-3-16(14)18/h1-8,11-12,17,24H,9-10H2,23H3,(H,25,27)/t17-/m0/s1 |
| Total Energy | -3743.658386 |
| Entropy | 2.843032D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3743.657442 |
| Standard InChI Key | InChIKey=PRALOTJQSGMDHM-KRWDZBQOSA-N |
| Final Isomeric SMILES | [NH3][C@@H](CC1=CN[C]2[CH][CH][CH][CH][C]12)c3occ(n3)C(=O)NC[C]4[CH][CH][C](Br)[CH][CH]4 |
| SMILES | O=C(c1coc(n1)[C@H](C[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)[NH3])NC[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -3743.742207 |
| Thermal correction to Energy | 0.437923 |
| Thermal correction to Enthalpy | 0.438867 |
| Thermal correction to Gibbs energy | 0.354102 |
