GENERAL INFO

Title: 000082734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 2 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: -797.430755284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0992 -1.4481 -0.0973 1.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2890 -69.5305 -58.2553 -12.2733 -0.0328 1.5329

JOB |

Energies

Energy Value Units
SCF Done: -797.430739637 Eh
Zero-point correction 0.118757 Eh
Thermal correction to Energy 0.127722 Eh
Thermal correction to Enthalpy 0.128666 Eh
Thermal correction to Gibbs Free Energy 0.083799 Eh
Sum of electronic and zero-point Energies -797.311983 Eh
Sum of electronic and thermal Energies -797.303018 Eh
Sum of electronic and thermal Enthalpies -797.302074 Eh
Sum of electronic and thermal Free Energies -797.346940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7015 0.6429 0.0778 1.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5024 -54.4120 -58.2724 -7.6585 1.6866 -0.4449

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