GENERAL INFO

Title: 000224371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O3S
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: -965.915846380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0946 3.0965 1.9577 4.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7482 -79.9442 -83.8813 -2.3486 -7.6148 -3.1453

JOB |

Energies

Energy Value Units
SCF Done: -965.915835241 Eh
Zero-point correction 0.143551 Eh
Thermal correction to Energy 0.156049 Eh
Thermal correction to Enthalpy 0.156993 Eh
Thermal correction to Gibbs Free Energy 0.103014 Eh
Sum of electronic and zero-point Energies -965.772284 Eh
Sum of electronic and thermal Energies -965.759786 Eh
Sum of electronic and thermal Enthalpies -965.758842 Eh
Sum of electronic and thermal Free Energies -965.812821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3413 -3.5060 -0.1782 4.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8976 -87.3453 -79.7181 -2.7336 5.5202 1.9808

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