GENERAL INFO

Title: 000158862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 3 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: -982.972406407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2705 -3.9910 -0.1073 5.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5182 -95.0511 -83.6375 -7.2963 3.3153 0.2494

JOB |

Energies

Energy Value Units
SCF Done: -982.972432634 Eh
Zero-point correction 0.151256 Eh
Thermal correction to Energy 0.164697 Eh
Thermal correction to Enthalpy 0.165641 Eh
Thermal correction to Gibbs Free Energy 0.110841 Eh
Sum of electronic and zero-point Energies -982.821176 Eh
Sum of electronic and thermal Energies -982.807736 Eh
Sum of electronic and thermal Enthalpies -982.806792 Eh
Sum of electronic and thermal Free Energies -982.861592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5185 3.7515 -0.4277 5.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4007 -94.7558 -83.5309 -5.9552 -2.5289 0.1722

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