GENERAL INFO

Title: 000090921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 1 S 2
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: -1485.97059857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9835 -2.0696 0.1637 10.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5344 -127.5444 -124.4433 -11.6201 0.7425 2.2520

JOB |

Energies

Energy Value Units
SCF Done: -1485.97058997 Eh
Zero-point correction 0.290342 Eh
Thermal correction to Energy 0.309469 Eh
Thermal correction to Enthalpy 0.310413 Eh
Thermal correction to Gibbs Free Energy 0.240694 Eh
Sum of electronic and zero-point Energies -1485.680248 Eh
Sum of electronic and thermal Energies -1485.661121 Eh
Sum of electronic and thermal Enthalpies -1485.660177 Eh
Sum of electronic and thermal Free Energies -1485.729896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1122 1.3043 0.1167 10.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1256 -125.4646 -124.2210 11.2474 -0.0153 1.7733

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