GENERAL INFO

Title: 000116401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 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: -1017.56421584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7249 -1.5385 1.0253 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5355 -112.1276 -107.4509 -3.5009 -10.0879 2.1781

JOB |

Energies

Energy Value Units
SCF Done: -1017.56421015 Eh
Zero-point correction 0.370095 Eh
Thermal correction to Energy 0.391708 Eh
Thermal correction to Enthalpy 0.392652 Eh
Thermal correction to Gibbs Free Energy 0.315221 Eh
Sum of electronic and zero-point Energies -1017.194115 Eh
Sum of electronic and thermal Energies -1017.172502 Eh
Sum of electronic and thermal Enthalpies -1017.171558 Eh
Sum of electronic and thermal Free Energies -1017.248989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7069 -1.5875 1.0506 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3018 -112.3393 -107.6618 -4.8101 -10.3890 2.2406

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