GENERAL INFO

Title: 000291710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1120.18716758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8091 -5.1577 1.6143 5.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4911 -116.0028 -97.1257 12.0309 1.4818 1.5470

JOB |

Energies

Energy Value Units
SCF Done: -1120.18713201 Eh
Zero-point correction 0.196332 Eh
Thermal correction to Energy 0.210954 Eh
Thermal correction to Enthalpy 0.211898 Eh
Thermal correction to Gibbs Free Energy 0.152647 Eh
Sum of electronic and zero-point Energies -1119.990800 Eh
Sum of electronic and thermal Energies -1119.976178 Eh
Sum of electronic and thermal Enthalpies -1119.975234 Eh
Sum of electronic and thermal Free Energies -1120.034485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1983 4.6884 -1.7462 5.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9045 -107.0943 -98.0139 -12.0872 -1.3428 1.7700

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