GENERAL INFO

Title: 000096284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1072.99202763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8720 3.4047 -0.2656 4.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9264 -62.5231 -85.5380 6.5987 9.5451 2.9406

JOB |

Energies

Energy Value Units
SCF Done: -1072.99200409 Eh
Zero-point correction 0.123360 Eh
Thermal correction to Energy 0.136318 Eh
Thermal correction to Enthalpy 0.137262 Eh
Thermal correction to Gibbs Free Energy 0.084402 Eh
Sum of electronic and zero-point Energies -1072.868644 Eh
Sum of electronic and thermal Energies -1072.855686 Eh
Sum of electronic and thermal Enthalpies -1072.854742 Eh
Sum of electronic and thermal Free Energies -1072.907602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6993 3.5125 0.5375 4.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5674 -63.3750 -86.5571 -10.9856 9.1747 0.0742

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