GENERAL INFO

Title: 000214714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6N2OS
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: -738.215528272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1993 -0.9169 -1.1977 1.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3398 -53.8677 -55.6843 4.5182 4.7346 -0.3167

JOB |

Energies

Energy Value Units
SCF Done: -738.215522119 Eh
Zero-point correction 0.100931 Eh
Thermal correction to Energy 0.109295 Eh
Thermal correction to Enthalpy 0.110239 Eh
Thermal correction to Gibbs Free Energy 0.066390 Eh
Sum of electronic and zero-point Energies -738.114591 Eh
Sum of electronic and thermal Energies -738.106227 Eh
Sum of electronic and thermal Enthalpies -738.105283 Eh
Sum of electronic and thermal Free Energies -738.149132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2099 -1.5001 0.0048 1.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7189 -55.9954 -54.2397 6.5008 -0.0167 0.0048

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