GENERAL INFO

Title: 000270762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2OS
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: -853.644791114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4563 -0.5658 0.1501 0.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8470 -65.9981 -74.3918 1.9858 -1.6947 1.4852

JOB |

Energies

Energy Value Units
SCF Done: -853.644757712 Eh
Zero-point correction 0.141935 Eh
Thermal correction to Energy 0.152983 Eh
Thermal correction to Enthalpy 0.153927 Eh
Thermal correction to Gibbs Free Energy 0.103421 Eh
Sum of electronic and zero-point Energies -853.502823 Eh
Sum of electronic and thermal Energies -853.491775 Eh
Sum of electronic and thermal Enthalpies -853.490831 Eh
Sum of electronic and thermal Free Energies -853.541337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4179 -0.3198 0.5233 0.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7802 -68.4581 -72.1981 0.6440 -1.8004 -3.9710

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