GENERAL INFO

Title: 000264032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2OS
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: -854.834657985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0846 0.7420 -0.0085 2.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8983 -72.7312 -74.1041 -17.4450 0.0241 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -854.834667415 Eh
Zero-point correction 0.160771 Eh
Thermal correction to Energy 0.171635 Eh
Thermal correction to Enthalpy 0.172579 Eh
Thermal correction to Gibbs Free Energy 0.122314 Eh
Sum of electronic and zero-point Energies -854.673896 Eh
Sum of electronic and thermal Energies -854.663032 Eh
Sum of electronic and thermal Enthalpies -854.662088 Eh
Sum of electronic and thermal Free Energies -854.712353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0547 0.8216 0.0100 2.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1029 -73.8384 -74.1040 16.5344 0.0264 -0.0099

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