| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](C(=O)Nc1cc2c(cc1Br)[nH]c(=O)[nH]2)[NH3+] |
| Molar mass | 327.04566 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.79004 |
| Number of basis functions | 332 |
| Zero Point Vibrational Energy | 0.306784 |
| InChI | InChI=1/C12H16BrN4O2/c1-5(2)10(14)11(18)15-7-4-9-8(3-6(7)13)16-12(19)17-9/h3-5,10H,1-2,14H3,(H,15,18)(H2,16,17,19)/t10-/m0/s1/f/h15-17H |
| Number of occupied orbitals | 83 |
| Energy at 0K | -3400.682477 |
| Input SMILES | [NH3+][C@H](C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br)C(C)C |
| Number of orbitals | 332 |
| Number of virtual orbitals | 249 |
| Standard InChI | InChI=1S/C12H16BrN4O2/c1-5(2)10(14)11(18)15-7-4-9-8(3-6(7)13)16-12(19)17-9/h3-5,10H,1-2,14H3,(H,15,18)(H2,16,17,19)/t10-/m0/s1 |
| Total Energy | -3400.664607 |
| Entropy | 2.246420D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3400.663663 |
| Standard InChI Key | InChIKey=BDYZVAXNELCIPH-JTQLQIEISA-N |
| Final Isomeric SMILES | CC(C)[C@H]([NH3])C(=O)N[C]1[CH][C]2NC(=O)N[C]2[CH][C]1Br |
| SMILES | [NH3][C@H]([C]([NH][C]1[CH][C]2[C]([CH][C]1Br)NC(=O)N2)=O)C(C)C |
| Gibbs energy | -3400.73064 |
| Thermal correction to Energy | 0.324654 |
| Thermal correction to Enthalpy | 0.325599 |
| Thermal correction to Gibbs energy | 0.258621 |
