GENERAL INFO

Title: 000062615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -758.201691002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4722 -0.1755 -1.9921 4.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9172 -52.7132 -51.7486 0.1347 -5.7583 -0.3758

JOB |

Energies

Energy Value Units
SCF Done: -758.201696007 Eh
Zero-point correction 0.099593 Eh
Thermal correction to Energy 0.109427 Eh
Thermal correction to Enthalpy 0.110371 Eh
Thermal correction to Gibbs Free Energy 0.065133 Eh
Sum of electronic and zero-point Energies -758.102103 Eh
Sum of electronic and thermal Energies -758.092269 Eh
Sum of electronic and thermal Enthalpies -758.091325 Eh
Sum of electronic and thermal Free Energies -758.136563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4451 0.0160 2.0460 4.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9134 -52.7044 -52.1526 0.0279 5.8845 0.0383

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