GENERAL INFO

Title: 000045163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -718.880206703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1095 1.4720 -0.0853 4.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6414 -51.5644 -46.7672 6.7741 -1.3654 0.9480

JOB |

Energies

Energy Value Units
SCF Done: -718.880231322 Eh
Zero-point correction 0.059334 Eh
Thermal correction to Energy 0.067095 Eh
Thermal correction to Enthalpy 0.068039 Eh
Thermal correction to Gibbs Free Energy 0.025567 Eh
Sum of electronic and zero-point Energies -718.820897 Eh
Sum of electronic and thermal Energies -718.813137 Eh
Sum of electronic and thermal Enthalpies -718.812193 Eh
Sum of electronic and thermal Free Energies -718.854665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1822 -1.2534 0.0075 4.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9075 -52.1602 -46.5798 7.4672 0.0252 -0.0025

Report data Creative Commons License
This HTML file Creative Commons License