GENERAL INFO

Title: 000065931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 2 S 2
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: -1592.02359292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5726 2.3585 -1.1121 5.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2438 -132.3357 -126.5675 -6.8812 -0.7552 -2.3090

JOB |

Energies

Energy Value Units
SCF Done: -1592.02358088 Eh
Zero-point correction 0.249828 Eh
Thermal correction to Energy 0.268475 Eh
Thermal correction to Enthalpy 0.269419 Eh
Thermal correction to Gibbs Free Energy 0.200986 Eh
Sum of electronic and zero-point Energies -1591.773753 Eh
Sum of electronic and thermal Energies -1591.755106 Eh
Sum of electronic and thermal Enthalpies -1591.754161 Eh
Sum of electronic and thermal Free Energies -1591.822595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4334 -2.5978 -1.1432 5.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8138 -131.3071 -126.4849 -6.8545 0.9980 2.6305

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