| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c2cc(ccc2[nH]1)C#N)CCNC(=O)[C@H]3CN(CC34CC[NH2+]CC4)C(=O)c5ccc(cc5)Cl |
| Molar mass | 504.21663 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59848 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.602853 |
| InChI | InChI=1/C28H31ClN5O2/c1-18-22(23-14-19(15-30)2-7-25(23)33-18)8-11-32-26(35)24-16-34(17-28(24)9-12-31-13-10-28)27(36)20-3-5-21(29)6-4-20/h2-7,14,24,33H,8-13,16-17,31H2,1H3,(H,32,35)/t24-/m1/s1/f/h32H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1959.082645 |
| Input SMILES | N#Cc1ccc2c(c1)c(CCNC(=O)[C@H]1CN(CC31CC[NH2+]CC3)C(=O)c1ccc(cc1)Cl)c([nH]2)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C28H31ClN5O2/c1-18-22(23-14-19(15-30)2-7-25(23)33-18)8-11-32-26(35)24-16-34(17-28(24)9-12-31-13-10-28)27(36)20-3-5-21(29)6-4-20/h2-7,14,24,33H,8-13,16-17,31H2,1H3,(H,32,35)/t24-/m1/s1 |
| Total Energy | -1959.052442 |
| Entropy | 3.221667D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1959.051498 |
| Standard InChI Key | InChIKey=LALRNGGAGVQGCQ-XMMPIXPASA-N |
| Final Isomeric SMILES | CC1=C(CCNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)[C]4[CH][CH][C](Cl)[CH][CH]4)[C]5[CH][C]([CH][CH][C]5N1)C#N |
| SMILES | N#C[C]1[CH][CH][C]2[C]([CH]1)[C](=C(N2)C)CCNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -1959.147552 |
| Thermal correction to Energy | 0.633056 |
| Thermal correction to Enthalpy | 0.634 |
| Thermal correction to Gibbs energy | 0.537946 |
