GENERAL INFO

Title: 000073270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -1017.69256874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4304 1.3788 -1.4897 3.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4772 -76.3663 -78.9172 -7.7131 -10.4523 4.2696

JOB |

Energies

Energy Value Units
SCF Done: -1017.69253648 Eh
Zero-point correction 0.107562 Eh
Thermal correction to Energy 0.119241 Eh
Thermal correction to Enthalpy 0.120185 Eh
Thermal correction to Gibbs Free Energy 0.069809 Eh
Sum of electronic and zero-point Energies -1017.584975 Eh
Sum of electronic and thermal Energies -1017.573295 Eh
Sum of electronic and thermal Enthalpies -1017.572351 Eh
Sum of electronic and thermal Free Energies -1017.622727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2299 -1.0464 -1.9899 3.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7207 -72.8378 -82.6352 -9.4731 7.5347 -3.1115

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