GENERAL INFO

Title: 000279496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O4S
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: -1382.14340361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1756 2.9112 -6.4405 8.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4576 -130.9225 -125.9236 18.8716 10.9292 -25.2332

JOB |

Energies

Energy Value Units
SCF Done: -1382.14340976 Eh
Zero-point correction 0.255970 Eh
Thermal correction to Energy 0.277375 Eh
Thermal correction to Enthalpy 0.278319 Eh
Thermal correction to Gibbs Free Energy 0.203033 Eh
Sum of electronic and zero-point Energies -1381.887439 Eh
Sum of electronic and thermal Energies -1381.866035 Eh
Sum of electronic and thermal Enthalpies -1381.865090 Eh
Sum of electronic and thermal Free Energies -1381.940377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2774 -2.2889 -4.3065 8.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3148 -120.5330 -139.6114 7.6852 -19.9459 25.1035

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