GENERAL INFO

Title: 000133589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 3 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: -834.519983017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4186 0.9837 -0.9404 1.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9572 -69.0995 -59.1119 -9.4335 -4.2222 3.8679

JOB |

Energies

Energy Value Units
SCF Done: -834.519982445 Eh
Zero-point correction 0.113793 Eh
Thermal correction to Energy 0.124058 Eh
Thermal correction to Enthalpy 0.125002 Eh
Thermal correction to Gibbs Free Energy 0.075840 Eh
Sum of electronic and zero-point Energies -834.406190 Eh
Sum of electronic and thermal Energies -834.395924 Eh
Sum of electronic and thermal Enthalpies -834.394980 Eh
Sum of electronic and thermal Free Energies -834.444142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3535 -0.9232 1.0247 1.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9530 -66.3177 -59.7374 11.0351 2.3816 5.4539

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