GENERAL INFO

Title: 000237926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O3S
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: -1043.21691594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4136 5.6681 -0.1445 7.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1888 -96.0894 -88.6932 -8.1244 -0.1559 1.2563

JOB |

Energies

Energy Value Units
SCF Done: -1043.21689762 Eh
Zero-point correction 0.175758 Eh
Thermal correction to Energy 0.190047 Eh
Thermal correction to Enthalpy 0.190991 Eh
Thermal correction to Gibbs Free Energy 0.132437 Eh
Sum of electronic and zero-point Energies -1043.041140 Eh
Sum of electronic and thermal Energies -1043.026851 Eh
Sum of electronic and thermal Enthalpies -1043.025907 Eh
Sum of electronic and thermal Free Energies -1043.084460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5227 -6.4028 0.0128 7.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4687 -102.2717 -88.7563 -6.8394 0.0696 -0.0142

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