GENERAL INFO

Title: 000065974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 1 S 1
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: -854.869391055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0863 0.2438 0.1214 1.1199

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4298 -91.4109 -70.9731 -0.1644 -0.5561 -0.2127

JOB |

Energies

Energy Value Units
SCF Done: -854.869447111 Eh
Zero-point correction 0.165479 Eh
Thermal correction to Energy 0.175760 Eh
Thermal correction to Enthalpy 0.176704 Eh
Thermal correction to Gibbs Free Energy 0.129591 Eh
Sum of electronic and zero-point Energies -854.703968 Eh
Sum of electronic and thermal Energies -854.693687 Eh
Sum of electronic and thermal Enthalpies -854.692743 Eh
Sum of electronic and thermal Free Energies -854.739856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0453 0.3843 0.1218 1.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4256 -90.6788 -70.9731 -4.6273 -0.5400 0.1978

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