GENERAL INFO

Title: 000275654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173541
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: -965.715001865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4021 -5.8486 2.0490 6.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1438 -75.3034 -81.2619 -8.1245 6.5050 -2.9627

JOB |

Energies

Energy Value Units
SCF Done: -965.715008189 Eh
Zero-point correction 0.141262 Eh
Thermal correction to Energy 0.154271 Eh
Thermal correction to Enthalpy 0.155215 Eh
Thermal correction to Gibbs Free Energy 0.099884 Eh
Sum of electronic and zero-point Energies -965.573747 Eh
Sum of electronic and thermal Energies -965.560738 Eh
Sum of electronic and thermal Enthalpies -965.559793 Eh
Sum of electronic and thermal Free Energies -965.615124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3924 5.7980 -2.1989 6.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6820 -76.2523 -80.4877 6.5242 -4.8431 -3.4856

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