GENERAL INFO

Title: 000121077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 4 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: -1382.12177020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5584 6.4773 2.5831 8.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7363 -139.6688 -104.7853 -23.5361 -10.8002 9.8026

JOB |

Energies

Energy Value Units
SCF Done: -1382.12178174 Eh
Zero-point correction 0.255554 Eh
Thermal correction to Energy 0.277091 Eh
Thermal correction to Enthalpy 0.278035 Eh
Thermal correction to Gibbs Free Energy 0.202880 Eh
Sum of electronic and zero-point Energies -1381.866228 Eh
Sum of electronic and thermal Energies -1381.844691 Eh
Sum of electronic and thermal Enthalpies -1381.843747 Eh
Sum of electronic and thermal Free Energies -1381.918902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9795 3.4759 -5.7031 8.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8951 -117.5109 -134.2123 -21.1855 19.0342 9.2321

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