GENERAL INFO

Title: 000179360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 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: -642.712943772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4409 0.1100 0.3620 3.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7637 -38.6206 -36.4840 0.0458 0.1155 1.4318

JOB |

Energies

Energy Value Units
SCF Done: -642.712943179 Eh
Zero-point correction 0.048367 Eh
Thermal correction to Energy 0.054413 Eh
Thermal correction to Enthalpy 0.055358 Eh
Thermal correction to Gibbs Free Energy 0.018016 Eh
Sum of electronic and zero-point Energies -642.664576 Eh
Sum of electronic and thermal Energies -642.658530 Eh
Sum of electronic and thermal Enthalpies -642.657586 Eh
Sum of electronic and thermal Free Energies -642.694927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4275 0.4877 0.0022 3.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3465 -39.0749 -35.7689 -1.2064 -0.0111 0.0114

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