GENERAL INFO

Title: 000171548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 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: -1122.95027579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7716 3.2627 -5.2455 6.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7941 -116.8397 -109.8001 -15.1881 4.7943 -0.1677

JOB |

Energies

Energy Value Units
SCF Done: -1122.95029130 Eh
Zero-point correction 0.258461 Eh
Thermal correction to Energy 0.275157 Eh
Thermal correction to Enthalpy 0.276101 Eh
Thermal correction to Gibbs Free Energy 0.210708 Eh
Sum of electronic and zero-point Energies -1122.691830 Eh
Sum of electronic and thermal Energies -1122.675134 Eh
Sum of electronic and thermal Enthalpies -1122.674190 Eh
Sum of electronic and thermal Free Energies -1122.739584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7928 -2.7607 5.5237 6.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1228 -118.3325 -109.0642 13.8578 -5.9415 1.1043

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