GENERAL INFO

Title: 000215043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5N3OS
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: -754.316169445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2094 -3.4586 0.7588 6.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2598 -52.1429 -52.5834 -1.0662 1.3146 0.4542

JOB |

Energies

Energy Value Units
SCF Done: -754.316144525 Eh
Zero-point correction 0.090915 Eh
Thermal correction to Energy 0.099102 Eh
Thermal correction to Enthalpy 0.100046 Eh
Thermal correction to Gibbs Free Energy 0.057567 Eh
Sum of electronic and zero-point Energies -754.225230 Eh
Sum of electronic and thermal Energies -754.217042 Eh
Sum of electronic and thermal Enthalpies -754.216098 Eh
Sum of electronic and thermal Free Energies -754.258578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8524 -4.0165 0.0038 6.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4497 -53.9755 -52.3529 2.6969 0.0157 0.0020

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