GENERAL INFO

Title: 000064952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 3 S 1
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: -1305.84138372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4702 -3.0161 3.8749 7.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9836 -122.1857 -128.4133 -28.0319 -9.9803 4.9879

JOB |

Energies

Energy Value Units
SCF Done: -1305.84130783 Eh
Zero-point correction 0.230617 Eh
Thermal correction to Energy 0.248949 Eh
Thermal correction to Enthalpy 0.249893 Eh
Thermal correction to Gibbs Free Energy 0.181817 Eh
Sum of electronic and zero-point Energies -1305.610691 Eh
Sum of electronic and thermal Energies -1305.592359 Eh
Sum of electronic and thermal Enthalpies -1305.591415 Eh
Sum of electronic and thermal Free Energies -1305.659491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7377 3.2629 -4.5764 7.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3793 -127.0854 -127.8347 24.8685 10.9416 5.6462

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