GENERAL INFO

Title: 000254566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O2S
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: -906.777699678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0290 -3.7766 -0.2447 5.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1723 -78.6313 -71.4641 5.6213 -0.1699 -0.4765

JOB |

Energies

Energy Value Units
SCF Done: -906.777700133 Eh
Zero-point correction 0.126996 Eh
Thermal correction to Energy 0.138663 Eh
Thermal correction to Enthalpy 0.139607 Eh
Thermal correction to Gibbs Free Energy 0.084915 Eh
Sum of electronic and zero-point Energies -906.650704 Eh
Sum of electronic and thermal Energies -906.639037 Eh
Sum of electronic and thermal Enthalpies -906.638093 Eh
Sum of electronic and thermal Free Energies -906.692785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0897 3.7188 0.0080 5.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4251 -77.8280 -71.4424 -5.3669 -0.0413 -0.0200

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