GENERAL INFO

Title: 000070116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 1 S 2
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: -1121.42861684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8142 1.6690 0.0093 2.4651

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1619 -67.2549 -68.8229 -5.3755 -1.7416 0.9307

JOB |

Energies

Energy Value Units
SCF Done: -1121.42858509 Eh
Zero-point correction 0.137935 Eh
Thermal correction to Energy 0.147319 Eh
Thermal correction to Enthalpy 0.148263 Eh
Thermal correction to Gibbs Free Energy 0.102350 Eh
Sum of electronic and zero-point Energies -1121.290650 Eh
Sum of electronic and thermal Energies -1121.281266 Eh
Sum of electronic and thermal Enthalpies -1121.280322 Eh
Sum of electronic and thermal Free Energies -1121.326235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8288 -1.6289 0.2762 2.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4965 -66.9231 -69.1199 4.7888 0.9995 0.4770

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