GENERAL INFO

Title: 000259155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160438
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: -853.674629292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7697 -0.2857 -0.0339 2.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1745 -85.8934 -71.2395 9.8723 -1.5515 -1.0945

JOB |

Energies

Energy Value Units
SCF Done: -853.674621381 Eh
Zero-point correction 0.142919 Eh
Thermal correction to Energy 0.152507 Eh
Thermal correction to Enthalpy 0.153451 Eh
Thermal correction to Gibbs Free Energy 0.107812 Eh
Sum of electronic and zero-point Energies -853.531703 Eh
Sum of electronic and thermal Energies -853.522115 Eh
Sum of electronic and thermal Enthalpies -853.521170 Eh
Sum of electronic and thermal Free Energies -853.566809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7262 0.5646 0.0557 2.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7877 -83.6647 -71.2167 -12.2225 1.9097 -0.2969

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