| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]12C[C@H](CC(C1)(C)C)[NH+](C2)CN3c4ccc(cc4/C(=N/NC(=O)c5ccccn5)/C3=O)Br |
| Molar mass | 510.15046 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.63656 |
| Number of basis functions | 568 |
| Zero Point Vibrational Energy | 0.5563 |
| InChI | InChI=1/C25H29BrN5O2/c1-24(2)11-17-12-25(3,13-24)14-30(17)15-31-20-8-7-16(26)10-18(20)21(23(31)33)28-29-22(32)19-6-4-5-9-27-19/h4-10,17,30H,11-15H2,1-3H3,(H,29,32)/t17-,25-/m0/s1/f/h29H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -3954.707828 |
| Input SMILES | Brc1ccc2c(c1)/C(=N/NC(=O)c1ccccn1)/C(=O)N2C[NH+]1C[C@]2(C[C@@H]1CC(C2)(C)C)C |
| Number of orbitals | 568 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H29BrN5O2/c1-24(2)11-17-12-25(3,13-24)14-30(17)15-31-20-8-7-16(26)10-18(20)21(23(31)33)28-29-22(32)19-6-4-5-9-27-19/h4-10,17,30H,11-15H2,1-3H3,(H,29,32)/t17-,25-/m0/s1 |
| Total Energy | -3954.680466 |
| Entropy | 2.992219D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3954.679522 |
| Standard InChI Key | InChIKey=BMAYTNQEINOVTN-GKVSMKOHSA-N |
| Final Isomeric SMILES | CC1(C)C[C@H]2C[C@](C)(C[NH]2CN3[C]4[CH][CH][C](Br)[CH][C]4C(=NNC(=O)[C]5[CH][CH][CH][CH][N]5)C3=O)C1 |
| SMILES | O=C1N(C[NH]2C[C@]3(C[C@@H]2CC(C3)(C)C)C)[C]2[C]([CH][C]([CH][CH]2)Br)C1=[N][NH]C(=O)[C]1[CH][CH][CH][CH][N]1 |
| Gibbs energy | -3954.768735 |
| Thermal correction to Energy | 0.583662 |
| Thermal correction to Enthalpy | 0.584606 |
| Thermal correction to Gibbs energy | 0.495393 |
