| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1c(ccc2c1nc(s2)N3CC[NH+](CC3)CCNC(=O)c4c(c5ccccc5s4)Cl)Cl |
| Molar mass | 521.06395 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.22024 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.472067 |
| InChI | InChI=1/C23H23Cl2N4O2S2/c1-31-20-15(24)6-7-17-19(20)27-23(33-17)29-12-10-28(11-13-29)9-8-26-22(30)21-18(25)14-4-2-3-5-16(14)32-21/h2-7,28H,8-13H2,1H3,(H,26,30)/f/h26H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2965.192246 |
| Input SMILES | COc1c(Cl)ccc2c1nc(s2)N1CC[NH+](CC1)CCNC(=O)c1sc2c(c1Cl)cccc2 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C23H23Cl2N4O2S2/c1-31-20-15(24)6-7-17-19(20)27-23(33-17)29-12-10-28(11-13-29)9-8-26-22(30)21-18(25)14-4-2-3-5-16(14)32-21/h2-7,28H,8-13H2,1H3,(H,26,30) |
| Total Energy | -2965.163737 |
| Entropy | 3.154821D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2965.162793 |
| Standard InChI Key | InChIKey=NKHCYVQZRRJOPP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[C](Cl)[CH][CH][C]2SC(=N[C]12)N3CC[NH](CCNC(=O)C4=C(Cl)[C]5[CH][CH][CH][CH][C]5S4)CC3 |
| SMILES | CO[C]1[C]([CH][CH][C]2[C]1N=C(S2)N1CC[NH](CC1)CCNC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)S1)Cl)Cl |
| Gibbs energy | -2965.256854 |
| Thermal correction to Energy | 0.500576 |
| Thermal correction to Enthalpy | 0.50152 |
| Thermal correction to Gibbs energy | 0.407459 |
