GENERAL INFO

Title: 000251549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154925
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: -1120.25202946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4702 0.9597 0.0341 2.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3027 -118.3473 -103.0486 2.4170 4.7259 0.0273

JOB |

Energies

Energy Value Units
SCF Done: -1120.25206796 Eh
Zero-point correction 0.198153 Eh
Thermal correction to Energy 0.210368 Eh
Thermal correction to Enthalpy 0.211312 Eh
Thermal correction to Gibbs Free Energy 0.159195 Eh
Sum of electronic and zero-point Energies -1120.053915 Eh
Sum of electronic and thermal Energies -1120.041700 Eh
Sum of electronic and thermal Enthalpies -1120.040756 Eh
Sum of electronic and thermal Free Energies -1120.092873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4018 -1.1203 0.0305 2.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1045 -118.7709 -103.1240 0.3160 -4.5910 -0.0234

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