GENERAL INFO

Title: 000033007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 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: -1174.59358238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6125 -1.0679 -4.2261 4.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2281 -105.1319 -103.7813 -2.8475 26.5752 1.0183

JOB |

Energies

Energy Value Units
SCF Done: -1174.59354467 Eh
Zero-point correction 0.215883 Eh
Thermal correction to Energy 0.233610 Eh
Thermal correction to Enthalpy 0.234554 Eh
Thermal correction to Gibbs Free Energy 0.168373 Eh
Sum of electronic and zero-point Energies -1174.377661 Eh
Sum of electronic and thermal Energies -1174.359935 Eh
Sum of electronic and thermal Enthalpies -1174.358991 Eh
Sum of electronic and thermal Free Energies -1174.425172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9865 2.0917 -2.8814 4.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6898 -94.2774 -98.1621 -8.8883 3.2599 -8.7358

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