GENERAL INFO

Title: 000169407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102822
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: -722.212152740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4777 -0.3293 -3.0388 4.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3640 -58.1312 -50.3818 -5.8269 4.4487 2.1799

JOB |

Energies

Energy Value Units
SCF Done: -722.212201650 Eh
Zero-point correction 0.111954 Eh
Thermal correction to Energy 0.120923 Eh
Thermal correction to Enthalpy 0.121867 Eh
Thermal correction to Gibbs Free Energy 0.077222 Eh
Sum of electronic and zero-point Energies -722.100248 Eh
Sum of electronic and thermal Energies -722.091278 Eh
Sum of electronic and thermal Enthalpies -722.090334 Eh
Sum of electronic and thermal Free Energies -722.134980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4095 1.1121 2.9288 4.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3063 -56.1729 -51.1742 3.4445 -6.4462 2.5024

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