GENERAL INFO

Title: 000281312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N5OS
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: -942.168409958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7314 -0.5194 0.4911 5.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4015 -75.6394 -77.5088 10.2928 -2.5355 -1.3737

JOB |

Energies

Energy Value Units
SCF Done: -942.168411406 Eh
Zero-point correction 0.156209 Eh
Thermal correction to Energy 0.168547 Eh
Thermal correction to Enthalpy 0.169491 Eh
Thermal correction to Gibbs Free Energy 0.116238 Eh
Sum of electronic and zero-point Energies -942.012203 Eh
Sum of electronic and thermal Energies -941.999865 Eh
Sum of electronic and thermal Enthalpies -941.998920 Eh
Sum of electronic and thermal Free Energies -942.052173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7240 0.7608 -0.1351 5.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2435 -76.5719 -77.4341 -11.9282 1.4031 -1.8085

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