| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)CCc3ccccc3)[C@]4([NH2+]1)c5cc(ccc5NC4=O)Br |
| Molar mass | 496.12358 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67493 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.524258 |
| InChI | InChI=1/C25H27BrN3O3/c1-14(2)12-19-20-21(23(31)29(22(20)30)11-10-15-6-4-3-5-7-15)25(28-19)17-13-16(26)8-9-18(17)27-24(25)32/h3-9,13-14,19-21H,10-12,28H2,1-2H3,(H,27,32)/t19-,20+,21-,25+/m0/s1/f/h27H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -3919.59582 |
| Input SMILES | Brc1ccc2c(c1)[C@]1([NH2+][C@H]([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)CC(C)C)C(=O)N2 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C25H27BrN3O3/c1-14(2)12-19-20-21(23(31)29(22(20)30)11-10-15-6-4-3-5-7-15)25(28-19)17-13-16(26)8-9-18(17)27-24(25)32/h3-9,13-14,19-21H,10-12,28H2,1-2H3,(H,27,32)/t19-,20+,21-,25+/m0/s1 |
| Total Energy | -3919.56861 |
| Entropy | 3.049505D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3919.567666 |
| Standard InChI Key | InChIKey=MQXRDWOQTZAGAX-UGCAPWQASA-N |
| Final Isomeric SMILES | CC(C)C[C@@H]1[NH2][C@]2([C]3[CH][C](Br)[CH][CH][C]3NC2=O)[C@H]4[C@@H]1C(=O)N(CC[C]5[CH][CH][CH][CH][CH]5)C4=O |
| SMILES | CC(C[C@@H]1[NH2][C@]2([C@H]3[C@@H]1C(=O)N(C3=O)CC[C]1[CH][CH][CH][CH][CH]1)C(=O)N[C]1[C]2[CH][C]([CH][CH]1)Br)C |
| Gibbs energy | -3919.658587 |
| Thermal correction to Energy | 0.551468 |
| Thermal correction to Enthalpy | 0.552412 |
| Thermal correction to Gibbs energy | 0.461492 |
