GENERAL INFO

Title: 000061976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 1 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: -722.231960970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4481 -0.4959 -0.0579 1.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2761 -58.7157 -56.3666 -7.8897 -0.8003 0.1383

JOB |

Energies

Energy Value Units
SCF Done: -722.231940938 Eh
Zero-point correction 0.112214 Eh
Thermal correction to Energy 0.120878 Eh
Thermal correction to Enthalpy 0.121822 Eh
Thermal correction to Gibbs Free Energy 0.078441 Eh
Sum of electronic and zero-point Energies -722.119727 Eh
Sum of electronic and thermal Energies -722.111063 Eh
Sum of electronic and thermal Enthalpies -722.110119 Eh
Sum of electronic and thermal Free Energies -722.153500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4780 0.4031 0.0091 1.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2532 -59.4704 -56.3962 6.9925 0.0224 -0.0092

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