GENERAL INFO

Title: 000278101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177216
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: -854.846786873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6233 -1.3538 0.0762 3.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1803 -60.5494 -73.9977 1.3397 0.5593 0.5897

JOB |

Energies

Energy Value Units
SCF Done: -854.846813396 Eh
Zero-point correction 0.162246 Eh
Thermal correction to Energy 0.174026 Eh
Thermal correction to Enthalpy 0.174971 Eh
Thermal correction to Gibbs Free Energy 0.123474 Eh
Sum of electronic and zero-point Energies -854.684568 Eh
Sum of electronic and thermal Energies -854.672787 Eh
Sum of electronic and thermal Enthalpies -854.671843 Eh
Sum of electronic and thermal Free Energies -854.723339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4219 -1.8047 0.0050 3.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8534 -61.2264 -73.9943 1.4042 -0.0150 -0.0074

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