GENERAL INFO

Title: 000014217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -628.782922440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -3.9266 -0.8708 4.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6185 -44.5347 -44.2904 -0.0029 -0.0011 -3.8258

JOB |

Energies

Energy Value Units
SCF Done: -628.782966196 Eh
Zero-point correction 0.086095 Eh
Thermal correction to Energy 0.093548 Eh
Thermal correction to Enthalpy 0.094492 Eh
Thermal correction to Gibbs Free Energy 0.054685 Eh
Sum of electronic and zero-point Energies -628.696871 Eh
Sum of electronic and thermal Energies -628.689418 Eh
Sum of electronic and thermal Enthalpies -628.688474 Eh
Sum of electronic and thermal Free Energies -628.728281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -3.9800 -0.5792 4.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6182 -46.5690 -42.1254 0.0016 0.0004 1.6387

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